Alexandru Lupan

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Cisplatin and its congeners are well-known to exert their therapeutic effects on cancer via interaction with DNA in the cell nucleus. On the other hand, the undesirable side-effects of these drugs appear to also be linked, at least to some extent, to interaction of the platinum with proteins and peptides. For other classes of anticancer drugs, interaction(More)
Searching for stimulators of the innate antiviral response is an appealing approach to develop novel therapeutics against viral infections. Here, we established a cell-based reporter assay to identify compounds stimulating expression of interferon-inducible antiviral genes. DD264 was selected out of 41,353 compounds for both its immuno-stimulatory and(More)
Chikungunya virus (CHIKV) is a mosquito-transmitted pathogen responsible for an acute infection of abrupt onset, characterized by high fever, polyarthralgia, myalgia, headaches, chills, and rash. In 2006, CHIKV was responsible for an epidemic outbreak of unprecedented magnitude in the Indian Ocean, stressing the need for therapeutic approaches. Since then,(More)
OBJECTIVES Candida albicans is the most prevalent fungal pathogen of humans, causing a wide range of infections from harmless superficial to severe systemic infections. Improvement of the antifungal arsenal is needed since existing antifungals can be associated with limited efficacy, toxicity and antifungal resistance. Here we aimed to identify compounds(More)
Geometry optimization results are reported for secondary structural elements of small proteins and polypeptides. Emphasis is placed on how well molecular mechanics as well as semiempirical, ab initio, and density functional methods describe α-helical and related structures in purely theoretical models (Gly10, Ile10) as well as in realistic models (an(More)
Density functional theory (DFT) at the hybrid B3LYP level has been applied to the polyhedral boranes B(n)H(n)(z) (n = 8 and 11, z = -2, -4, and -6) for comparison with isoelectronic germanium clusters Ge(n)(z). The energy differences between the global minima and other higher energy borane structures are much larger relative to the case of the corresponding(More)
Fehlner, Ghosh, and their co-workers have synthesized a series of dirhenaboranes Cp(2)Re(2)B(n-2)H(n-2) (n = 8, 9, 10, 11, 12) exhibiting unprecedented oblate (flattened) deltahedral structures. These structures have degree 6 and/or 7 rhenium vertices at the flattest regions on opposite sides of an axially compressed deltahedron thereby leading to Re═Re(More)
Density functional theory shows that the lowest energy CpMoC3B(n-4)H(n-1) (n = 8, 9, 10, 11) structures are based on isocloso or similar deltahedra with the molybdenum atom at a degree 6 vertex. Such deltahedra include the capped pentagonal bipyramid for the 8-vertex system. Among such geometries the lowest energy structures have the carbon atoms at the(More)
Theoretical studies on the dicarbalanes C2Al(n-2)Men (n = 7-14; Me = methyl) predict both carbon atoms to be located at degree 4 vertices of a central C2Al(n-2) deltahedron in the lowest energy structures. As a consequence, deltahedra having two degree 4 vertices, two degree 6 vertices, and eight degree 5 vertices rather than the regular icosahedron having(More)
Sulfur monoxide, SO, is a relatively unstable molecule whose metal-coordinating properties have received little attention in bioinorganic chemistry. Reported here is a density functional theory (DFT) examination of the four possible oxidation states for a heme-SO/OS adduct previously proposed to be a part of the catalytic cycle of sulfite reductases. The(More)